3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal

C9H13BrN2O — CID 83843617

IUPAC3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal
SMILESCc1nn(C)c(C(C)CC=O)c1Br
InChIInChI=1S/C9H13BrN2O/c1-6(4-5-13)9-8(10)7(2)11-12(9)3/h5-6H,4H2,1-3H3
InChIKeyPWHAIIKSDZRNCM-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.18
Rot. Bonds3

About 3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal

3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal (PubChem CID 83843617) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal.

Molecular Properties

Compound Name3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal
PubChem CID83843617
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal
SMILESCc1nn(C)c(C(C)CC=O)c1Br
InChIInChI=1S/C9H13BrN2O/c1-6(4-5-13)9-8(10)7(2)11-12(9)3/h5-6H,4H2,1-3H3
InChIKeyPWHAIIKSDZRNCM-UHFFFAOYSA-N
XLogP2.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal?
The IUPAC name of 3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal (CID 83843617) is 3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal.
What is the SMILES notation for 3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal?
The canonical SMILES for 3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal is Cc1nn(C)c(C(C)CC=O)c1Br.
What is the InChIKey of 3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal?
The InChIKey is PWHAIIKSDZRNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-6(4-5-13)9-8(10)7(2)11-12(9)3/h5-6H,4H2,1-3H3.
What are the key properties of 3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal?
3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal has a molecular weight of 245.12 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,3-dimethylpyrazol-5-yl)butanal is sourced from PubChem (CID 83843617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).